Information card for entry 4128838

Structure parameters

• Common name: KO001
• Formula: C28 H35 N O4
• Calculated formula: C28 H35 N O4
• SMILES: C[C@]12CCC[C@]3([C@]4(C[C@@H]5[C@H](C(=O)OC)C[C@]64C(=C5)[C@H]([C@@]13CC6)N(C2)Cc1ccccc1)O)O.C[C@@]12CCC[C@@]3([C@@]4(C[C@H]5[C@@H](C(=O)OC)C[C@@]64C(=C5)[C@@H]([C@]13CC6)N(C2)Cc1ccccc1)O)O
• Title of publication: Total Synthesis of the Diterpenoid Alkaloid Arcutinidine Using a Strategy Inspired by Chemical Network Analysis.
• Authors of publication: Owens, Kyle R.; McCowen, Shelby V.; Blackford, Katherine A.; Ueno, Sohei; Hirooka, Yasuo; Weber, Manuel; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13713 - 13717
• a: 12.73 ± 0.0009 Å
• b: 8.7313 ± 0.0006 Å
• c: 20.2583 ± 0.0014 Å
• α: 90°
• β: 94.11 ± 0.004°
• γ: 90°
• Cell volume: 2245.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No